5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C42H39F4N13O2 — CID 159985255

IUPAC5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1ccn2nc(-c3cccc(OC)n3)nc(Nc3ccncc3F)c12.COc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C23H22F3N7O.C19H17FN6O/c1-34-19-4-2-3-18(28-19)21-30-22(29-17-5-9-27-13-16(17)24)20-15(6-10-33(20)31-21)14-32-11-7-23(25,26)8-12-32;1-3-12-8-10-26-17(12)19(23-14-7-9-21-11-13(14)20)24-18(25-26)15-5-4-6-16(22-15)27-2/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,29,30,31);4-11H,3H2,1-2H3,(H,21,23,24,25)
InChIKeyOGGFJVLMGMUQEW-UHFFFAOYSA-N
MW833.86 g/mol
LogP7.95
Rot. Bonds11

About 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 159985255) has the molecular formula C42H39F4N13O2 and a molecular weight of 833.86 g/mol. Its IUPAC name is 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID159985255
Molecular FormulaC42H39F4N13O2
Molecular Weight833.86 g/mol
Exact Mass833.33
IUPAC Name5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1ccn2nc(-c3cccc(OC)n3)nc(Nc3ccncc3F)c12.COc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C23H22F3N7O.C19H17FN6O/c1-34-19-4-2-3-18(28-19)21-30-22(29-17-5-9-27-13-16(17)24)20-15(6-10-33(20)31-21)14-32-11-7-23(25,26)8-12-32;1-3-12-8-10-26-17(12)19(23-14-7-9-21-11-13(14)20)24-18(25-26)15-5-4-6-16(22-15)27-2/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,29,30,31);4-11H,3H2,1-2H3,(H,21,23,24,25)
InChIKeyOGGFJVLMGMUQEW-UHFFFAOYSA-N
XLogP7.95
TPSA157.70 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.86
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390673
4-(2-(6-methoxypyridin-3-ylamino)-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CID 49785518
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(2-methoxy-3-pyridinyl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
CID 62706159
N-(3-fluoro-2-pyridyl)-5-[6-[(1-methyl-4-piperidyl)oxy]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-amine
CID 66551309
US9266891, III-39
CID 76070631
US10336761, Example 214
CID 126499902
2-[5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]-8-methoxy-3,4-dihydro-1H-2,7-naphthyridine
CID 91799434
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638
US10759793, Example 19
CID 124125730
US10336761, Example 275
CID 126484383
WO2022090481, Example I-030
CID 164514170
6-(6-methoxy-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-amine
CID 134809072

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 159985255) is 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCc1ccn2nc(-c3cccc(OC)n3)nc(Nc3ccncc3F)c12.COc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CCC(F)(F)CC4)ccn3n2)n1.
What is the InChIKey of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is OGGFJVLMGMUQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O.C19H17FN6O/c1-34-19-4-2-3-18(28-19)21-30-22(29-17-5-9-27-13-16(17)24)20-15(6-10-33(20)31-21)14-32-11-7-23(25,26)8-12-32;1-3-12-8-10-26-17(12)19(23-14-7-9-21-11-13(14)20)24-18(25-26)15-5-4-6-16(22-15)27-2/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,29,30,31);4-11H,3H2,1-2H3,(H,21,23,24,25).
What are the key properties of 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 833.86 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluoropiperidin-1-yl)methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 159985255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).